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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | D2D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1808.116818 |
| Energy at 298.15K | |
| HF Energy | -1807.001767 |
| Nuclear repulsion energy | 659.047594 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 538 | 519 | 0.00 | |||
| 2 | A1 | 398 | 384 | 0.00 | |||
| 3 | A1 | 95 | 92 | 0.00 | |||
| 4 | A2 | 360 | 348 | 0.00 | |||
| 5 | A2 | 229i | 221i | 0.00 | |||
| 6 | B1 | 590 | 570 | 0.00 | |||
| 7 | B1 | 207 | 200 | 0.00 | |||
| 8 | B2 | 754 | 728 | 2.52 | |||
| 9 | B2 | 452 | 436 | 72.71 | |||
| 10 | B2 | 117 | 113 | 1.70 | |||
| 11 | E | 8666 | 8365 | 134035.10 | |||
| 11 | E | 8666 | 8365 | 134034.70 | |||
| 12 | E | 915 | 883 | 3026.40 | |||
| 12 | E | 915 | 883 | 3026.40 | |||
| 13 | E | 399 | 385 | 34.97 | |||
| 13 | E | 399 | 385 | 34.97 | |||
| 14 | E | 328 | 316 | 24.35 | |||
| 14 | E | 328 | 316 | 24.35 |
| A | B | C |
|---|---|---|
| 0.03520 | 0.03520 | 0.02187 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.551 | 1.551 | 0.000 |
| N2 | -1.551 | 1.551 | 0.000 |
| N3 | -1.551 | -1.551 | 0.000 |
| N4 | 1.551 | -1.551 | 0.000 |
| S5 | 0.000 | 1.979 | 0.855 |
| S6 | 0.000 | -1.979 | 0.855 |
| S7 | 1.979 | 0.000 | -0.855 |
| S8 | -1.979 | 0.000 | -0.855 |
| N1 | N2 | N3 | N4 | S5 | S6 | S7 | S8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 3.1029 | 4.3882 | 3.1029 | 1.8226 | 3.9503 | 1.8226 | 3.9503 | N2 | 3.1029 | 3.1029 | 4.3882 | 1.8226 | 3.9503 | 3.9503 | 1.8226 | N3 | 4.3882 | 3.1029 | 3.1029 | 3.9503 | 1.8226 | 3.9503 | 1.8226 | N4 | 3.1029 | 4.3882 | 3.1029 | 3.9503 | 1.8226 | 1.8226 | 3.9503 | S5 | 1.8226 | 1.8226 | 3.9503 | 3.9503 | 3.9586 | 3.2805 | 3.2805 | S6 | 3.9503 | 3.9503 | 1.8226 | 1.8226 | 3.9586 | 3.2805 | 3.2805 | S7 | 1.8226 | 3.9503 | 3.9503 | 1.8226 | 3.2805 | 3.2805 | 3.9586 | S8 | 3.9503 | 1.8226 | 1.8226 | 3.9503 | 3.2805 | 3.2805 | 3.9586 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | S5 | N2 | 116.698 | N1 | S7 | N4 | 116.698 | |
| N2 | S8 | N3 | 116.698 | N3 | S6 | N4 | 116.698 | |
| S5 | N1 | S7 | 128.310 | S5 | N2 | S8 | 128.310 | |
| S6 | N3 | S8 | 128.310 | S6 | N4 | S7 | 128.310 |